N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 412892
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CC1CNCC1)C
• Canonical SMILES: CN(C(=O)CC1CCNC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-11(2)20-13(4)15(12(3)18-20)10-19(5)16(21)8-14-6-7-17-9-14/h11,14,17H,6-10H2,1-5H3
• InChIKey: KBWOHNLBLCXMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6432452
• LogD (pH = 7.4): -2.5490363
• Log P: 0.5992759
• 摩尔折射率: 97.0126 cm^3
• 极化性: 32.838028 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5